Molecule

ID:135700

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₄
Molecular Mass
162.14849484
Exact Mass
162.07216268
Charge
0
InChI
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/i6+1
InChIKey
OYIFNHCXNCRBQI-JGTYJTGKSA-N
Canonic Smiles
OC(=O)CCC[C@@H]([13C](=O)O)N
Isomeric Smiles
C(C[C@@H]([13C](=O)O)N)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.0144308
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.8650444
LogD (pH = 7.4)
-5.627056
Log P
-2.799617
Molar Refractivity
35.8887
Polarizability
14.494345
Polar Surface Area
100.62
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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